Functionalization of Carbon Nanotube and Study of its Electronic Configuration

Abstract

Carbon nanotubes have become very popular in the last few decades because of their newlineunique atomic configuration, physical, electrical, optical, thermal, and mechanical newlineproperties. Carbon nanotubes (CNTs) serve many important purposes when designed newlineefficiently. CNT s toxicity can be reduced by functionalization, using the right newlinestructure (SWCNT/MWCNT), concentration, dose, extent of oxidation, and other newlineproperties. Functionalization is the process of attaching functional groups to any newlinematerial. A functionalized Carbon nanotube shows charge variation, and this charge newlinevariation brings changes in the electronic properties when functionalized efficiently. newlineThere has been significant research done on Single walled carbon nanotubes newline(SWCNT) to improve the working of a carbon nanotube by functionalizing it with newlinesome external group. Carbon nanotubes with sidewall functionalization show newlineamplified variation in the charge value. newlineThe changed configuration of the charge can help deliver drugs to different parts of newlinethe body using a nano-biological system. A single walled carbon nanotube is newlinefunctionalized with different electronegative groups. A partial charge is created in the newlineclose vicinity of a carbon nanotube, which modulates the physico-chemical newlineproperties of the carbon nanotube. This induced charge is found to be very significant newlinein comparison with the charge on the surface of the non-functionalized carbon newlinenanotube. The induced charge is important from the point of view of applications of newlinethese carbon nanotubes in nanosized drug-delivery systems. newlineFunctionalization of carbon nanotubes makes significant changes in their electronic newlineproperties, which can be calculated using Density Functional Theory (DFT) based newlinesoftware. A Density Functional Theory calculation is performed on the different newlinetypes of carbon nanotubes with the help of Quantum Espresso software to find their newlineDensity of States (DOS). A pristine carbon nanotube of (n, m) indices is sidewall newlinefunctionalized using electronegative groups.